smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C1OC(=O)C([H])([H])C=1C([H])([H])[H] | -1,415.1 |
[H]N([H])C(=O)N([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,642.43 |
[H]OC1([H])C([H])([H])C1([H])C(=O)N([H])[H] | -1,481.88 |
[H]C#CC(N([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | -1,753.66 |
[H]C#CC([H])([H])C([H])(C#C[H])N([H])[H] | -1,459.37 |
[H]C([H])([H])C([H])([H])C([H])(C#N)C#N | -1,402.49 |
[H]C#CC(O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,693.16 |
[H]N=C1ON([H])C(=C1[H])C([H])([H])[H] | -1,320.71 |
[H]N=C1N([H])C(OC1([H])[H])=C([H])[H] | -1,346.82 |
[H]C([H])=C(C(=O)N([H])[H])C([H])([H])C([H])([H])[H] | -1,617.24 |
[H][N][C]1C(=O)C([H])([H])C([H])([H])N1[H] | -1,359.63 |
[H]N([H])C(=O)C1([H])C([H])([H])C([H])([H])C1([H])[H] | -1,410.52 |
[H]OC1(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,850.56 |
[H]C(OC([H])([H])[H])=C([H])OC([H])([H])[H] | -1,337.53 |
[H]C([H])=C1C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,924.09 |
[H]C1=NOC([H])([H])C([H])(N([H])[H])C1([H])[H] | -1,441.72 |
[H]C1=C([H])C2([H])N(C([H])([H])C1([H])[H])C2([H])[H] | -1,643.51 |
[H]C1=NN2C([H])([H])C2([H])C([H])([H])C1([H])[H] | -1,497.58 |
[H]C([H])([H])C([H])([H])C#N | -914.2 |
[H]C1OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C=1[H] | -1,727.05 |
[H]C(=C(C([H])([H])[H])C([H])([H])N([H])C([H])([H])[H])C([H])([H])[H] | -1,915.62 |
[H]C1=C(C([H])([H])[H])C([H])(OC1([H])[H])C([H])([H])[H] | -1,722.67 |
[H]N1C([H])([H])C2([H])N([H])C2([H])C1([H])C([H])([H])[H] | -1,791.4 |
[H]ON=C(C([H])=C([H])C([H])([H])[H])C([H])([H])[H] | -1,571.09 |
[H]OC1C([H])=NN(C=1[H])C([H])([H])[H] | -1,344.42 |
[H]C(=O)C([H])([H])C1([H])C([H])([H])N([H])C1([H])[H] | -1,583.12 |
[H]C1=NOC([H])([H])C([H])([H])OC1([H])[H] | -1,353.47 |
[H]C#CC1OC([H])([H])C([H])([H])C=1[H] | -1,422.25 |
[H]OS([O])([O])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,581.87 |
[H]N([H])C([H])([H])C([H])(OC([H])([H])[H])C([H])([H])N([H])[H] | -1,724.96 |
[H]OC1([H])C([H])([H])C([H])([H])S1(=O)=O | -1,645.66 |
[H]C(=O)N([H])C([H])([H])C([H])=C([H])[H] | -1,308.78 |
[H]OC1([H])C([H])(N([H])[H])C1(N([H])[H])C([H])([H])[H] | -1,586.98 |
[H]OC1([H])C2([H])C([H])=NN([H])C12[H] | -1,564.48 |
[H]C#CC([H])([H])N1C([H])([H])C1([H])[H] | -1,307.46 |
[H]N([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,620.31 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,624.54 |
[H]C([H])([H])C#CC(=O)C([H])([H])C([H])([H])[H] | -1,571.76 |
[H]N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H] | -1,483.76 |
[H][C]([H])[N][N]C(=C([H])[C]([H])[H])C([H])([H])[H] | -1,503.66 |
[H]OC([H])([H])C(=C([H])[H])C([H])([H])[H] | -1,258.28 |
[H]C#CC([H])([H])C([H])=O | -966.71 |
[H]C(=O)N([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,456.9 |
[H]C(=C([H])C([H])([H])[H])C(=C([H])C([H])([H])[H])C([H])([H])[H] | -1,914.37 |
[H]C([H])=C(C([H])([H])[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,909.28 |
[H]C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H] | -1,685.29 |
[H]C(=O)C([H])(OC([H])=C([H])[H])C([H])([H])[H] | -1,512.97 |
[H]OC1([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C1([H])[H] | -1,709.01 |
[H]OC([H])([H])C([H])([H])C([H])([H])C1([H])N([H])C1([H])[H] | -1,279.43 |
[H]N([H])C1([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])[H] | -1,786 |
[H]ON=C1C([H])([H])OC([H])([H])C1([H])[H] | -1,241.88 |
[H]OC([H])(C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H] | -1,664.61 |
[H]C(=O)C1OC([H])([H])C([H])([H])C=1[H] | -1,393.07 |
[H][C]([N]C([H])([H])[H])N([H])C1([H])C([H])([H])C1([H])[H] | -1,652.99 |
[H]C([H])=C(OC([H])([H])[H])C(=O)N([H])[H] | -1,414.1 |
[H]C([H])=C(C([H])([H])N([H])[H])C1([H])OC1([H])[H] | -1,566.95 |
[H]C1=NN([H])C([H])([H])C1([H])C([H])=C([H])[H] | -1,898.75 |
[H]C([H])([H])C([H])([H])C([H])([H])C1([H])OC([H])([H])C1([H])[H] | -1,844.49 |
[H]C#CC([H])(C([H])([H])[H])C([H])([H])C#N | -1,499.45 |
[H]C([H])=C([H])C([H])([H])OC([H])([H])C#N | -1,443.62 |
[H]N=C([H])N([H])C([H])([H])C([H])([H])C([H])([H])O[H] | -1,411.34 |
[H]C([H])([H])C([H])([H])OC([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,839.45 |
[H]C1=C([H])C([H])(N([H])C1([H])[H])C([H])([H])N([H])[H] | -1,660.65 |
[H]N1C(=O)C2([H])C([H])([H])C2([H])C1([H])[H] | -1,347.37 |
[H]C(C#N)=C([H])N(C([H])([H])[H])C([H])([H])[H] | -1,529.05 |
[H]N1C([H])([H])C([H])([H])C2([H])C([H])([H])C2([H])C1([H])[H] | -1,782.24 |
[H]C([H])([H])OC([H])([H])C1([H])OC1([H])[H] | -1,335.01 |
[H]N([H])C([H])(C([H])([H])[H])C1(OC1([H])[H])C([H])([H])[H] | -1,715.47 |
[H]C(=O)C(=NC([H])([H])[H])N([H])C([H])([H])[H] | -1,466.33 |
[H]OC([H])([H])C([H])([H])C([H])([H])C#CC([H])([H])[H] | -1,697.89 |
[H]C(=O)C([H])=C([H])[H] | -831.06 |
[H]C([H])=C([H])C([H])([H])C([H])([H])[H] | -1,159.41 |
[H]O[N][C]([H])C1([H])C([H])([H])C1([H])O[H] | -1,424.7 |
[H]C#CC#CC([H])=C([H])C([H])([H])[H] | -1,447.42 |
[H]C(=O)C1([H])N([H])C1([H])C([H])([H])[H] | -1,288.11 |
[H]C([H])=C([H])C([H])=C([H])C1([H])C([H])([H])C1([H])[H] | -1,761.54 |
[H]C#CC(=O)OC([H])([H])C([H])([H])[H] | -1,374.78 |
[H]C(=O)C#CC1([H])OC1([H])[H] | -1,208.95 |
[H]C([H])=C([H])C([H])([H])C([H])=C([H])C([H])([H])N([H])[H] | -1,775.27 |
[H]C([H])=C([H])S(=O)(=O)N([H])C([H])([H])[H] | -1,916.86 |
[H]C1=NOC(C#N)=C1[H] | -1,059.31 |
[H]OS([O])([O])C1([H])C([H])([H])C1([H])[H] | -1,294.03 |
[H]OC1([H])C([H])([H])N([N][C]([H])[H])C1([H])[H] | -1,583.12 |
[H]N=C([H])N([H])C1([H])C([H])([H])C1([H])[H] | -1,363.56 |
[H]C([H])=C(OC([H])([H])[H])C(=C([H])[H])C([H])([H])[H] | -1,703.97 |
[H]OC1([H])C([H])([H])C([H])(O[H])C1([H])[H] | -1,353.39 |
[H]OC([H])([H])C1([H])C([H])([H])OC1([H])[H] | -1,346.23 |
[H]C([H])=C([H])C1(N([H])[H])C([H])([H])OC1([H])[H] | -1,566.12 |
[H]C1=NN([H])C([H])([H])C1([H])OC([H])([H])[H] | -1,448 |
[H]OC([H])([H])C([H])([H])C([H])([H])C#N | -1,307.02 |
[H]C([H])=C(C(=C([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,908.75 |
[H]N1C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | -1,573.44 |
[H]C#CC([H])([H])C(=O)C([H])([H])[H] | -1,270.27 |
[H]C(=C(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H] | -2,050.01 |
[H]N1C([H])([H])C([H])(N([H])[H])C1([H])C([H])([H])[H] | -1,481.86 |
[H]C#CC1([H])N([H])C1([H])C([H])([H])N([H])[H] | -1,481.87 |
[H]C#CC([H])(C#C[H])OC([H])([H])[H] | -1,372.73 |
[H]C([H])(C#N)C#CC([H])([H])C([H])([H])[H] | -1,492.4 |
[H]C([H])=C([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,912.68 |
[H]C1=NOC([H])([H])C([H])([H])C([H])([H])N1[H] | -1,441.45 |
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